Molecule

ID:88360

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃BrN₂O₂
Molecular Mass
309.15852
Exact Mass
308.01603967
Charge
0
InChI
InChI=1S/C13H13BrN2O2/c1-17-10-8-11(18-2)16-13(15-10)12(14)9-6-4-3-5-7-9/h3-8,12H,1-2H3
InChIKey
KHWJOMJFFYWQOV-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)nc(n1)C(c1ccccc1)Br
Isomeric Smiles
n1c(nc(cc1OC)OC)C(c1ccccc1)Br
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.988852
LogD (pH = 7.4)
3.9888754
Log P
3.9888756
Molar Refractivity
72.9947
Polarizability
27.730915
Polar Surface Area
44.24
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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